GENERAL INFO

Title: 000213531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F3NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1124.84628130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4661 1.6602 -2.4416 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3367 -128.4914 -133.9129 -11.1574 15.3079 -2.4626

JOB |

Energies

Energy Value Units
SCF Done: -1124.84627049 Eh
Zero-point correction 0.320785 Eh
Thermal correction to Energy 0.340982 Eh
Thermal correction to Enthalpy 0.341926 Eh
Thermal correction to Gibbs Free Energy 0.266823 Eh
Sum of electronic and zero-point Energies -1124.525485 Eh
Sum of electronic and thermal Energies -1124.505289 Eh
Sum of electronic and thermal Enthalpies -1124.504344 Eh
Sum of electronic and thermal Free Energies -1124.579447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5694 2.7602 -0.3968 5.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0242 -127.2536 -133.3802 -17.4125 1.9464 1.3900

Report data Creative Commons License
This HTML file Creative Commons License